2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C34H48F4N8O5 — CID 507644

IUPAC2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(-c2nn[nH]n2)cc1F)C(C)C
InChIInChI=1S/C34H48F4N8O5/c1-18(2)17-51-34(50)41-29(19(3)4)33(49)46-16-22(20-8-6-5-7-9-20)14-27(46)32(48)40-26(15-28(37)38)31(47)39-11-10-23-24(35)12-21(13-25(23)36)30-42-44-45-43-30/h12-13,18-20,22,26-29H,5-11,14-17H2,1-4H3,(H,39,47)(H,40,48)(H,41,50)(H,42,43,44,45)/t22-,26+,27+,29+/m1/s1
InChIKeyDCTIRYQEVHXMIQ-NLALRGLNSA-N
MW724.80 g/mol
LogP4.15
Rot. Bonds15

About 2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 507644) has the molecular formula C34H48F4N8O5 and a molecular weight of 724.80 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID507644
Molecular FormulaC34H48F4N8O5
Molecular Weight724.80 g/mol
Exact Mass724.37
IUPAC Name2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(-c2nn[nH]n2)cc1F)C(C)C
InChIInChI=1S/C34H48F4N8O5/c1-18(2)17-51-34(50)41-29(19(3)4)33(49)46-16-22(20-8-6-5-7-9-20)14-27(46)32(48)40-26(15-28(37)38)31(47)39-11-10-23-24(35)12-21(13-25(23)36)30-42-44-45-43-30/h12-13,18-20,22,26-29H,5-11,14-17H2,1-4H3,(H,39,47)(H,40,48)(H,41,50)(H,42,43,44,45)/t22-,26+,27+,29+/m1/s1
InChIKeyDCTIRYQEVHXMIQ-NLALRGLNSA-N
XLogP4.15
TPSA171.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.80
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-{4-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}butan-1-one (12)
CID 23645673
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{4-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895846
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797060
isobutyl N-[(1S)-1-[(2S,4S)-2-[[(1S)-3,3-difluoro-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylcarbamoyl]propyl]carbamoyl]-4-phenyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 507608
isobutyl N-[(1S)-1-[(2S,4S)-2-[[(1S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylcarbamoyl]-3,3-difluoro-propyl]carbamoyl]-4-phenyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 507643
isobutyl N-[(1S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(1S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylcarbamoyl]-3,3-difluoro-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 507645
(4S)-N-[(1S)-3,3-difluoro-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylcarbamoyl]propyl]-1-[(2S)-2-hydroxy-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carboxamide
CID 507675
(4S)-N-[(1S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylcarbamoyl]-3,3-difluoro-propyl]-1-[(2S)-2-hydroxy-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carboxamide
CID 507677
isobutyl N-[(1S)-1-[(2S,4S)-2-[[(1S)-3,3-difluoro-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylcarbamoyl]propyl]carbamoyl]-4-phenyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 135434941
(4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide
CID 58715218
(4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 58715219
2-methylpropyl N-[(2S)-1-[(4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58715234

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 507644) is 2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(-c2nn[nH]n2)cc1F)C(C)C.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DCTIRYQEVHXMIQ-NLALRGLNSA-N. The full InChI is InChI=1S/C34H48F4N8O5/c1-18(2)17-51-34(50)41-29(19(3)4)33(49)46-16-22(20-8-6-5-7-9-20)14-27(46)32(48)40-26(15-28(37)38)31(47)39-11-10-23-24(35)12-21(13-25(23)36)30-42-44-45-43-30/h12-13,18-20,22,26-29H,5-11,14-17H2,1-4H3,(H,39,47)(H,40,48)(H,41,50)(H,42,43,44,45)/t22-,26+,27+,29+/m1/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 724.80 g/mol, XLogP of 4.15, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-1-[(2S,4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 507644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).